Three oxime ether derivatives: Synthesis, crystallographic study, electronic structure and molecular electrostatic potential calculation

Scope and Limitations of Boron Fluorescent Complexes from Stable Nitrile Oxides in ABPP Assays

“…The ethynyl derivative 8 is a known compound 6 and was transformed into the corresponding oxime by treatment with hydroxylamine in a hydro-alcoholic solution, to afford compound 10 . 7 The oxime dipolarophile was allowed to react with an equimolecular amount of anthracenenitrile oxide 9 in anhydrous dichloromethane (DCM) at room temperature for 48 h. After purification, the 5-substituted isoxazole 11 was obtained in 66% yield. 8 In the 1 H NMR spectrum (dimethyl sulfoxide, DMSO), the diagnostic signal of the H4 proton of the isoxazole ring was detected at δ 7.03 ppm.…”

“…The commercially available 4-hydroxybenzaldehyde 7 was derivatized with freshly distilled propargyl chloride in the presence of a base under reflux in acetonitrile (Scheme ). The ethynyl derivative 8 is a known compound and was transformed into the corresponding oxime by treatment with hydroxylamine in a hydro-alcoholic solution, to afford compound 10 . The oxime dipolarophile was allowed to react with an equimolecular amount of anthracenenitrile oxide 9 in anhydrous dichloromethane (DCM) at room temperature for 48 h. After purification, the 5-substituted isoxazole 11 was obtained in 66% yield .…”

Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA)

“…The electric charge distribution in the molecule influences the following factors such as vibrational spectroscopy, electrostatic potential, acid-base properties, etc [35]. The molecular electrostatic potential (MEP) is an effective tool for identifying and ranking the hydrogen bond donating and accepting sites in organic compounds [36]. MEP correlate crystal packing with their relative strengths of hydrogen-bond donors and acceptors for understanding intermolecular interactions and other properties of crystalline materials [37].…”

Theoretical Investigation on Solvent Dependent Shift and Electronic Transition Properties of Certain Schiff Bases

“…This utilizes the calculated MEP surfaces around the molecule, where the potential maxima and minima correspond to hydrogen bond donor and acceptor sites, respectively. It means MEP is a descriptor for determining negative and positive regions of a molecule (33). In Figure 3, red and blue colors show positively and negatively charged centers on the MEP, respectively.…”